ethyl 4-phenoxy-1H-triazole-5-carboxylate

C11H11N3O3 — CID 135604554

IUPACethyl 4-phenoxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccccc1
InChIInChI=1S/C11H11N3O3/c1-2-16-11(15)9-10(13-14-12-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyPCWIAMRRRKSDIU-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.77
Rot. Bonds4

About ethyl 4-phenoxy-1H-triazole-5-carboxylate

ethyl 4-phenoxy-1H-triazole-5-carboxylate (PubChem CID 135604554) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 4-phenoxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenoxy-1H-triazole-5-carboxylate
PubChem CID135604554
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 4-phenoxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccccc1
InChIInChI=1S/C11H11N3O3/c1-2-16-11(15)9-10(13-14-12-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyPCWIAMRRRKSDIU-UHFFFAOYSA-N
XLogP1.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenoxy-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-phenoxy-1H-triazole-5-carboxylate (CID 135604554) is ethyl 4-phenoxy-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenoxy-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenoxy-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1Oc1ccccc1.
What is the InChIKey of ethyl 4-phenoxy-1H-triazole-5-carboxylate?
The InChIKey is PCWIAMRRRKSDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-16-11(15)9-10(13-14-12-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 4-phenoxy-1H-triazole-5-carboxylate?
ethyl 4-phenoxy-1H-triazole-5-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenoxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 135604554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).